Hi Robert, > I'm not sure I understand why two frames are necessary. You only have one > file, and you are only loading it once. I think your "frame 1.1" and "frame > 1.2" do nothing. Here's what I see: > > $ load c:/temp/nbo.gz filter "NBO" > The Resolver thinks Gaussian > filtering with ;NBO; > filter MOs: false for " molecular orbital coefficients " > Mulliken charges found for Model 1 > Molecular dipole for model 1 = (2.0E-4, 3.3087997, 1.0976) > Using NBO charges for Model 1 > 748 natural bond orbitals read > 748 molecular orbitals read in model 1 > > $ isosurface mo1 mo 15 > mo1 created with cutoff = 0.05 ; number of isosurfaces = 1 > color range -1.0 1.0; mapped data range -1.0 to 1.0 > $ isosurface mo2 mo 665 > mo2 created with cutoff = 0.05 ; number of isosurfaces = 2 > color range -1.0 1.0; mapped data range -1.0 to 1.0 > $ show frames all > > file["1.1"] = "c:/temp/nbo.gz" > title["1.1"] = "" > name["1.1"] = "E(RB+HF-LYP) = -3122.57031345 A.U." > > so there's only one frame.
I was playing around with the overlap of the two orbitals for some time. Initially, I only had one frame, but somehow that stopped working (so it appeared) so tried two frames. I think the main problem I had was the cache of the browser which did not get updated the way I wanted it. I agree, one frame is enough. > > However, in order to switch from the single orbitals to the > > donor/acceptor view forth and back, I am currently reloading the > > molecule. > > You can just say > > isosurface delete > > to get rid of the current isosurfaces and start again. Certainly no need to > reload the file. Great! Thanks for the prompt reply! That is now working the way I wanted it!. All the best from Glasgow! Jörg -- ************************************************************* Jörg Saßmannshausen Research Fellow University of Strathclyde Department of Pure and Applied Chemistry 295 Cathedral St. Glasgow G1 1XL email: [email protected] web: http://sassy.formativ.net Please avoid sending me Word or PowerPoint attachments. See http://www.gnu.org/philosophy/no-word-attachments.html ------------------------------------------------------------------------------ Enter the BlackBerry Developer Challenge This is your chance to win up to $100,000 in prizes! For a limited time, vendors submitting new applications to BlackBerry App World(TM) will have the opportunity to enter the BlackBerry Developer Challenge. See full prize details at: http://p.sf.net/sfu/Challenge _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
